(1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione

C26H44O5Si — CID 99772113

IUPAC(1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione
SMILESCOCO[C@H]1CC[C@@]2(C)C(=O)C[C@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H]2C1=O)C3(C)C
InChIInChI=1S/C26H44O5Si/c1-24(2,3)32(8,9)31-20-11-10-17-14-22(27)26(6)13-12-21(30-16-29-7)23(28)19(26)15-18(20)25(17,4)5/h11,17-19,21H,10,12-16H2,1-9H3/t17-,18-,19+,21+,26-/m1/s1
InChIKeyDQBVXOXRRPLNFM-YTMISCLOSA-N
MW464.72 g/mol
LogP5.89
Rot. Bonds5

About (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione

(1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione (PubChem CID 99772113) has the molecular formula C26H44O5Si and a molecular weight of 464.72 g/mol. Its IUPAC name is (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione.

Molecular Properties

Compound Name(1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione
PubChem CID99772113
Molecular FormulaC26H44O5Si
Molecular Weight464.72 g/mol
Exact Mass464.30
IUPAC Name(1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione
SMILESCOCO[C@H]1CC[C@@]2(C)C(=O)C[C@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H]2C1=O)C3(C)C
InChIInChI=1S/C26H44O5Si/c1-24(2,3)32(8,9)31-20-11-10-17-14-22(27)26(6)13-12-21(30-16-29-7)23(28)19(26)15-18(20)25(17,4)5/h11,17-19,21H,10,12-16H2,1-9H3/t17-,18-,19+,21+,26-/m1/s1
InChIKeyDQBVXOXRRPLNFM-YTMISCLOSA-N
XLogP5.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione?
The IUPAC name of (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione (CID 99772113) is (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione.
What is the SMILES notation for (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione?
The canonical SMILES for (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione is COCO[C@H]1CC[C@@]2(C)C(=O)C[C@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H]2C1=O)C3(C)C.
What is the InChIKey of (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione?
The InChIKey is DQBVXOXRRPLNFM-YTMISCLOSA-N. The full InChI is InChI=1S/C26H44O5Si/c1-24(2,3)32(8,9)31-20-11-10-17-14-22(27)26(6)13-12-21(30-16-29-7)23(28)19(26)15-18(20)25(17,4)5/h11,17-19,21H,10,12-16H2,1-9H3/t17-,18-,19+,21+,26-/m1/s1.
What are the key properties of (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione?
(1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione has a molecular weight of 464.72 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione is sourced from PubChem (CID 99772113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).